engleski

RATIONAL DESIGN OF NATURAL DEEP EUTECTIC SOLVENTS FOR CHIRAL DRUG PREPARATION

Designing new, environmentally-friendly, and tunable solvents have been dramatically expanding in popularity in order to overcome the flaws of organic solvents from technological, environmental and economic aspects. Natural deep eutectic solvents (NADES), as a new generation of novel alternative solvents, fully meet green and sustainable technologies principles. Though it is sometimes relatively easy to find an appropriate NADES for certain process, this is occasionally ungrateful procedure. Namely, sometimes is difficult to predict which mixtures and in which molar ratios will originate as a NADES and also which solvent properties crucial will be exerted. Therefore, the composition of NADES and their physical, thermal, chemical or biological properties should be characterized on case-by-case scenario. Abundance of possible NADES formulations, especially when possible addition of certain amount of water is taken into account, makes it impossible to prepare and characterize all of them, pointing out the need for development of predictive NADES structure-activity mathematical models. Approaches used so far for screening appropriate/ideal NADES (out of enormous pool of structural possibilities) have been governed by time consuming empirical methods, while systematic investigation in NADES structure-activity relationship, as a backbone for rational design of these solvents, is still lacking. Current literature suggests COSMO-RS, software that can predict thermodynamic properties and phase equilibrium which would help in designing the best possible solvent for a certain application. COSMO-RS can design new solvent structures with tailored properties and thus the trial-and-error method of NADES preparation can be avoided. The aim of this work is to design rationally NADES for the preparation of therapeutic deep eutectic solvents and biocatalytic preparation of chiral drug by combining experimental and modelling tools.

Chiral drug ; COSMO-RS ; Natural deep eutectic solvents ; Rational design

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